3-isocyanatohexyl prop-2-enoate

C10H15NO3 — CID 88743681

IUPAC3-isocyanatohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCC)N=C=O
InChIInChI=1S/C10H15NO3/c1-3-5-9(11-8-12)6-7-14-10(13)4-2/h4,9H,2-3,5-7H2,1H3
InChIKeyXXRHPTWYBOGWNE-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.61
Rot. Bonds7

About 3-isocyanatohexyl prop-2-enoate

3-isocyanatohexyl prop-2-enoate (PubChem CID 88743681) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-isocyanatohexyl prop-2-enoate.

Molecular Properties

Compound Name3-isocyanatohexyl prop-2-enoate
PubChem CID88743681
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-isocyanatohexyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCC)N=C=O
InChIInChI=1S/C10H15NO3/c1-3-5-9(11-8-12)6-7-14-10(13)4-2/h4,9H,2-3,5-7H2,1H3
InChIKeyXXRHPTWYBOGWNE-UHFFFAOYSA-N
XLogP1.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatoheptyl prop-2-enoate
CID 137478345
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
4-isocyanatoheptane
CID 22102269
3-chlorohexyl prop-2-enoate
CID 150301446
ethyl 2-methyl-4-prop-2-enoyloxybutanoate
CID 59157368
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
6-methylnonyl prop-2-enoate
CID 21298968

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatohexyl prop-2-enoate?
The IUPAC name of 3-isocyanatohexyl prop-2-enoate (CID 88743681) is 3-isocyanatohexyl prop-2-enoate.
What is the SMILES notation for 3-isocyanatohexyl prop-2-enoate?
The canonical SMILES for 3-isocyanatohexyl prop-2-enoate is C=CC(=O)OCCC(CCC)N=C=O.
What is the InChIKey of 3-isocyanatohexyl prop-2-enoate?
The InChIKey is XXRHPTWYBOGWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-5-9(11-8-12)6-7-14-10(13)4-2/h4,9H,2-3,5-7H2,1H3.
What are the key properties of 3-isocyanatohexyl prop-2-enoate?
3-isocyanatohexyl prop-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatohexyl prop-2-enoate is sourced from PubChem (CID 88743681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).